GENERAL INFO

Title: 000094897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.387045970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6928 -2.2758 2.5221 3.7955

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0055 -116.6821 -121.6601 1.8039 -7.3584 4.4707

JOB |

Energies

Energy Value Units
SCF Done: -827.387069026 Eh
Zero-point correction 0.343686 Eh
Thermal correction to Energy 0.362883 Eh
Thermal correction to Enthalpy 0.363827 Eh
Thermal correction to Gibbs Free Energy 0.292574 Eh
Sum of electronic and zero-point Energies -827.043383 Eh
Sum of electronic and thermal Energies -827.024187 Eh
Sum of electronic and thermal Enthalpies -827.023242 Eh
Sum of electronic and thermal Free Energies -827.094495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5834 -2.3056 2.5660 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7908 -116.3140 -122.0588 1.4193 -7.1974 4.5336

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